Crystal structure, supramolecular features and antibacterial activities of a Cu(II) Schiff base complex using a bidentate N2O2 donor Schiff base ligand

Udaya Kumar, A. H. and Mahesha and Jyothi, K. L. and Akil, Ahmad and Mohammed B, Alshammari and Karthik, Kumara and Lokanath, N. K. (2024) Crystal structure, supramolecular features and antibacterial activities of a Cu(II) Schiff base complex using a bidentate N2O2 donor Schiff base ligand. Journal of Molecular Structure, 1318. ISSN 00222860

Text (full text) 9.pdf - Published Version Download (11MB)

Abstract

Bi-dentate N, O mononuclear Cu(II) complex [Cu(C14H12BrNOS)2] was synthesized and characterized by FTIR spectroscopy. Single-crystal X-ray diffraction studies reveal the Cu(II) complex crystallizes in a monoclinic P21/c space group. The mononuclear copper complex comprises four coordinates with perfect square planar geometry (τ4=0). The copper complex shows Csingle bondH···Br and Csingle bondH···C interaction, respectively, enables the formation of multi-dimensional supramolecular architecture. The nature of the above intermolecular interactions is quantified by Hirshfeld surface analysis. The strength of the interaction and 3D topology of crystal packing are visualized through an energy framework. Further, the physical nature of intramolecular interactions is assessed by QTAIM, the NCI index model. The theoretical approach based on DFT was employed to evaluate the optimized electronic structure, HOMO-LUMO, energy gap, molecular properties and global parameters. The copper complex exhibits good antibacterial activity against S. aureus. The molecular docking of the copper complex shows good binding affinity

Item Type:	Article
Uncontrolled Keywords:	Schiff baseCopper complexCrystal structureComputational studiesAntibacterial studies
Subjects:	C Chemical Science > Chemistry
Divisions:	Department of > Chemistry
Depositing User:	Mr Eranna Library
Date Deposited:	24 Nov 2025 12:35
Last Modified:	24 Nov 2025 12:35
URI:	http://eprints.uni-mysore.ac.in/id/eprint/18048

Actions (login required)

View Item